(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 623783
• 分子式: C20H21F3N4O
• 平均质量: 390.4021496
• 单一同位素质量: 390.16674597
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O/c21-20(22,23)15-3-1-2-14(10-15)11-19(12-28)5-8-27(9-6-19)18-16-4-7-24-17(16)25-13-26-18/h1-4,7,10,13,28H,5-6,8-9,11-12H2,(H,24,25,26)
• InChIKey: GRDWRLVNFZXJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.550354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.330067
• LogD (pH = 7.4): 3.6360617
• Log P: 3.8313432
• 摩尔折射率: 102.1136 cm^3
• 极化性: 37.53399 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5